ACCESSION: MSBNK-Nihon_Univ-NU000038
RECORD_TITLE: 3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (Created 2008.09.19, modified 2011.05.06)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University. Koichi Metori, Chemical Analytical Center, College of Pharmacy, Nihon Univercity.
LICENSE: CC BY-NC-SA
PUBLICATION: Iida, T., Chang, F. C., Matsumoto, T., and Tamura, T. 1982. High Resolution Mass Spectra of Mono-, Di- and Trihydroxy Stereoisomers of Bile Acids. Biomed. Mass Spectrom. 9: 473-476. doi:10.1002/bms.1200091104
COMMENT: Mass spectral data were collected from the publications cited in LipidBank
COMMENT: [Analytical] Sample was directly injected

CH$NAME: 3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$NAME: Ursodeoxycholic Acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₅H₄₂O₄
CH$EXACT_MASS: 406.30831
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(=O)OC)[H])O
CH$IUPAC: InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1
CH$LINK: CHEMSPIDER 7977227
CH$LINK: LIPIDBANK BBA0033
CH$LINK: NIKKAJI J21.481G
CH$LINK: PUBCHEM CID:9801465
CH$LINK: INCHIKEY GRQROVWZGGDYSW-ZQMFMVRBSA-N
CH$LINK: COMPTOX DTXSID50430934

AC$INSTRUMENT: JEOL GCmate
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 70 eV
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 200 C

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a4i-4952000000-84c0a2e0da7c725f8f7e
PK$NUM_PEAK: 241
PK$PEAK: m/z int. rel.int.
  53.0 7.6 76
  54.1 2.0 20
  55.1 64.8 647
  56.1 4.1 41
  57.1 11.5 115
  58.1 2.8 28
  59.0 9.8 98
  65.1 3.3 33
  66.1 2.1 21
  67.1 46.3 463
  68.1 13.3 133
  69.1 28.3 283
  70.1 8.1 81
  71.1 5.6 56
  73.1 14.9 149
  74.1 10.1 101
  77.1 11.6 116
  78.1 3.1 31
  79.1 41.6 416
  80.1 11.5 115
  81.1 73.2 731
  82.1 15.1 151
  83.1 26.8 268
  84.1 5.9 59
  85.1 14.1 141
  87.1 8.7 87
  91.1 31.7 317
  92.1 9.3 93
  93.1 68.3 682
  94.1 44.9 449
  95.1 76.7 766
  96.1 16.3 163
  97.1 14.0 140
  98.1 3.4 34
  99.1 6.7 67
  101.1 3.3 33
  103.1 3.3 33
  104.1 3.0 30
  105.1 44.9 449
  106.1 19.7 197
  107.1 52.7 526
  108.1 31.1 311
  109.1 55.1 550
  110.1 15.5 155
  111.1 13.2 132
  112.1 3.4 34
  113.1 2.2 22
  114.1 2.1 21
  115.1 15.2 152
  116.1 3.7 37
  117.1 10.2 102
  118.1 12.5 125
  119.1 39.2 392
  120.1 25.4 254
  121.1 42.8 428
  122.1 29.0 290
  123.1 24.0 240
  124.1 8.7 87
  125.1 10.0 100
  126.1 2.7 27
  127.1 3.6 36
  128.1 2.9 29
  129.1 6.3 63
  130.1 3.1 31
  131.1 25.2 252
  132.1 14.9 149
  133.1 37.1 371
  134.1 19.7 197
  135.1 34.6 346
  136.1 12.6 126
  137.1 17.2 172
  138.1 31.0 310
  139.1 28.6 286
  140.1 24.5 245
  141.1 19.6 196
  142.1 5.3 53
  143.1 11.7 117
  144.1 5.6 56
  145.1 38.1 381
  146.1 18.3 183
  147.1 40.5 405
  148.1 29.7 297
  149.1 21.3 213
  150.1 7.8 78
  151.1 6.6 66
  152.1 18.0 180
  153.1 10.5 105
  154.1 18.8 188
  155.1 9.6 96
  156.1 3.8 38
  157.1 19.2 192
  158.1 17.0 170
  159.1 36.5 365
  160.1 19.9 199
  161.1 30.6 306
  162.1 22.9 229
  163.1 19.4 194
  164.1 6.6 66
  165.1 7.6 76
  166.1 2.1 21
  168.1 2.4 24
  169.1 4.6 46
  171.1 13.2 132
  172.1 7.7 77
  173.1 23.1 231
  174.1 14.7 147
  175.1 18.0 180
  176.1 10.5 105
  177.1 11.6 116
  178.1 11.8 118
  179.1 5.0 50
  181.1 5.4 54
  182.1 2.3 23
  183.1 2.6 26
  185.1 12.3 123
  186.1 5.9 59
  187.1 15.9 159
  188.2 6.3 63
  189.2 11.2 112
  190.1 5.0 50
  191.2 6.1 61
  192.2 5.4 54
  193.2 2.8 28
  194.1 11.9 119
  195.1 11.3 113
  196.1 3.2 32
  197.1 6.0 60
  198.2 2.7 27
  199.1 20.5 205
  200.2 9.1 91
  201.2 23.8 238
  202.2 12.8 128
  203.2 11.3 113
  204.2 4.8 48
  205.2 4.0 40
  207.1 4.7 47
  208.2 21.7 217
  209.2 6.6 66
  210.2 3.5 35
  211.2 5.1 51
  212.1 2.7 27
  213.2 50.6 505
  214.2 20.6 206
  215.2 41.7 417
  216.2 21.5 215
  217.2 25.8 258
  218.2 8.0 80
  219.2 6.7 67
  220.2 3.2 32
  221.2 5.0 50
  222.2 2.9 29
  225.2 2.2 22
  227.2 11.2 112
  228.2 31.5 315
  229.2 23.1 231
  230.2 9.1 91
  231.2 19.8 198
  232.2 30.3 303
  233.2 15.9 159
  234.2 5.9 59
  235.2 2.8 28
  239.2 2.0 20
  241.2 12.0 120
  242.2 10.7 107
  243.2 5.6 56
  244.2 2.2 22
  245.2 3.6 36
  246.2 35.1 351
  247.2 10.3 103
  248.2 13.8 138
  249.2 14.3 143
  250.2 20.0 200
  251.2 4.9 49
  252.2 2.2 22
  253.2 3.4 34
  254.2 3.7 37
  255.2 87.0 869
  256.2 19.7 197
  257.2 8.0 80
  258.2 2.0 20
  260.2 3.4 34
  261.2 4.0 40
  262.2 11.3 113
  263.2 5.2 52
  264.2 26.4 264
  265.2 7.3 73
  271.2 8.7 87
  272.2 3.6 36
  273.2 40.6 406
  274.2 15.7 157
  275.2 8.9 89
  276.2 6.1 61
  277.2 2.8 28
  279.2 2.1 21
  281.2 2.3 23
  283.2 6.5 65
  284.2 2.5 25
  287.2 2.2 22
  288.2 3.5 35
  289.2 2.8 28
  290.2 3.4 34
  292.2 5.4 54
  294.2 3.2 32
  297.3 6.0 60
  301.2 3.0 30
  302.2 2.4 24
  303.2 2.1 21
  304.2 4.4 44
  305.3 2.0 20
  313.3 5.2 52
  314.3 4.2 42
  315.3 8.5 85
  316.3 15.2 152
  317.3 4.2 42
  318.2 2.0 20
  321.2 4.2 42
  323.2 5.2 52
  328.3 2.3 23
  329.3 4.9 49
  330.3 2.8 28
  339.3 17.7 177
  340.3 5.0 50
  341.3 4.0 40
  342.3 2.5 25
  355.3 42.4 424
  356.3 13.6 136
  357.3 11.4 114
  358.3 3.1 31
  369.3 2.2 22
  370.3 100.0 999
  371.3 33.5 335
  372.3 18.5 185
  373.3 16.7 167
  374.3 4.4 44
  375.3 2.0 20
  386.3 2.6 26
  388.3 80.0 799
  389.3 23.0 230
  390.3 5.4 54
  406.3 11.0 110
  407.3 3.2 32
//